FMO DATABASE

FMODB ID: 4J4RN

Calculation Name: 5GO4-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 5GO4

Chain ID: A

ChEMBL ID:
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UniProt ID: Q8IWA4

Base Structure: X-ray

Registration Date: 2023-09-24

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	418
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6803205.347838
FMO2-HF: Nuclear repulsion	6638151.720261
FMO2-HF: Total energy	-165053.627576
FMO2-MP2: Total energy	-165533.250502

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:4:PRO)

Summations of interaction energy for fragment #1(A:4:PRO)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-0.764	1.168	-0.02	-0.953	-0.96	0.004

Interaction energy analysis for fragmet #1(A:4:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.043 / q_NPA : 0.015

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	6	SER	0	-0.003	-0.025	3.827	-1.456	0.476	-0.020	-0.953	-0.960	0.004
4	A	7	PRO	0	0.071	0.025	6.164	0.053	0.053	0.000	0.000	0.000	0.000
5	A	8	LEU	0	0.020	0.019	7.862	0.161	0.161	0.000	0.000	0.000	0.000
6	A	9	LYS	1	0.774	0.859	8.022	1.004	1.004	0.000	0.000	0.000	0.000
7	A	10	HIS	0	0.032	0.025	9.825	0.061	0.061	0.000	0.000	0.000	0.000
8	A	11	PHE	0	0.055	0.010	11.164	0.085	0.085	0.000	0.000	0.000	0.000
9	A	12	VAL	0	-0.038	-0.007	12.789	0.046	0.046	0.000	0.000	0.000	0.000
10	A	13	LEU	0	-0.036	-0.022	9.281	0.052	0.052	0.000	0.000	0.000	0.000
11	A	14	ALA	0	0.041	0.027	13.719	0.049	0.049	0.000	0.000	0.000	0.000
12	A	15	LYS	1	0.791	0.896	16.411	0.247	0.247	0.000	0.000	0.000	0.000
13	A	16	LYS	1	0.951	0.982	15.795	0.302	0.302	0.000	0.000	0.000	0.000
14	A	17	ALA	0	0.005	0.006	17.171	0.022	0.022	0.000	0.000	0.000	0.000
15	A	18	ILE	0	-0.010	-0.002	19.006	0.021	0.021	0.000	0.000	0.000	0.000
16	A	19	THR	0	-0.038	-0.039	21.478	0.017	0.017	0.000	0.000	0.000	0.000
17	A	20	ALA	0	0.017	0.016	21.488	0.010	0.010	0.000	0.000	0.000	0.000
18	A	21	ILE	0	0.011	0.005	22.285	0.013	0.013	0.000	0.000	0.000	0.000
19	A	22	PHE	0	-0.005	-0.030	25.136	0.012	0.012	0.000	0.000	0.000	0.000
20	A	23	ASP	-1	-0.897	-0.937	25.879	-0.115	-0.115	0.000	0.000	0.000	0.000
21	A	24	GLN	0	-0.054	-0.034	25.028	0.001	0.001	0.000	0.000	0.000	0.000
22	A	25	LEU	0	-0.051	-0.021	29.010	0.008	0.008	0.000	0.000	0.000	0.000
23	A	26	LEU	0	0.008	0.005	31.181	0.006	0.006	0.000	0.000	0.000	0.000
24	A	27	GLU	-1	-0.948	-0.954	31.352	-0.070	-0.070	0.000	0.000	0.000	0.000
25	A	28	PHE	0	0.024	0.003	33.187	0.005	0.005	0.000	0.000	0.000	0.000
26	A	29	VAL	0	0.002	-0.009	34.973	0.004	0.004	0.000	0.000	0.000	0.000
27	A	30	THR	0	-0.059	-0.040	36.521	0.004	0.004	0.000	0.000	0.000	0.000
28	A	31	GLU	-1	-0.960	-0.971	37.605	-0.044	-0.044	0.000	0.000	0.000	0.000
29	A	32	GLY	0	0.015	-0.014	39.173	0.003	0.003	0.000	0.000	0.000	0.000
30	A	33	SER	0	0.005	-0.011	40.973	0.003	0.003	0.000	0.000	0.000	0.000
31	A	34	HIS	0	-0.024	-0.010	41.330	0.003	0.003	0.000	0.000	0.000	0.000
32	A	35	PHE	0	-0.008	0.004	43.800	0.002	0.002	0.000	0.000	0.000	0.000
33	A	36	VAL	0	0.030	0.021	44.891	0.002	0.002	0.000	0.000	0.000	0.000
34	A	37	GLU	-1	-0.838	-0.901	46.952	-0.034	-0.034	0.000	0.000	0.000	0.000
35	A	38	ALA	0	-0.035	-0.023	48.471	0.002	0.002	0.000	0.000	0.000	0.000
36	A	39	THR	0	-0.041	-0.045	48.818	0.002	0.002	0.000	0.000	0.000	0.000
37	A	40	TYR	0	-0.112	-0.068	51.124	0.002	0.002	0.000	0.000	0.000	0.000
38	A	41	LYS	1	0.831	0.896	51.600	0.033	0.033	0.000	0.000	0.000	0.000
39	A	42	ASN	0	-0.058	-0.022	54.371	0.001	0.001	0.000	0.000	0.000	0.000
40	A	43	PRO	0	0.007	0.007	56.218	0.000	0.000	0.000	0.000	0.000	0.000
41	A	44	GLU	-1	-0.936	-0.964	59.154	-0.018	-0.018	0.000	0.000	0.000	0.000
42	A	45	LEU	0	-0.101	-0.041	53.806	0.001	0.001	0.000	0.000	0.000	0.000
43	A	46	ASP	-1	-0.773	-0.909	57.866	-0.018	-0.018	0.000	0.000	0.000	0.000
44	A	47	ARG	1	0.889	0.952	56.629	0.019	0.019	0.000	0.000	0.000	0.000
45	A	48	ILE	0	0.001	0.015	51.746	0.000	0.000	0.000	0.000	0.000	0.000
46	A	49	ALA	0	0.018	0.014	50.169	0.000	0.000	0.000	0.000	0.000	0.000
47	A	50	THR	0	-0.054	-0.061	51.129	0.001	0.001	0.000	0.000	0.000	0.000
48	A	51	GLU	-1	-0.842	-0.906	51.057	-0.028	-0.028	0.000	0.000	0.000	0.000
49	A	52	ASP	-1	-0.894	-0.944	50.162	-0.028	-0.028	0.000	0.000	0.000	0.000
50	A	53	ASP	-1	-0.820	-0.889	47.320	-0.029	-0.029	0.000	0.000	0.000	0.000
51	A	54	LEU	0	-0.016	-0.009	46.307	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	55	VAL	0	-0.013	-0.012	46.436	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	56	GLU	-1	-0.808	-0.895	43.577	-0.041	-0.041	0.000	0.000	0.000	0.000
54	A	57	MET	0	-0.047	-0.008	40.054	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	58	GLN	0	0.022	0.016	41.313	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	59	GLY	0	0.061	0.025	41.813	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	60	TYR	0	-0.158	-0.128	37.846	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	61	LYS	1	0.912	0.958	37.126	0.047	0.047	0.000	0.000	0.000	0.000
59	A	62	ASP	-1	-0.833	-0.906	37.021	-0.057	-0.057	0.000	0.000	0.000	0.000
60	A	63	LYS	1	0.841	0.931	36.641	0.042	0.042	0.000	0.000	0.000	0.000
61	A	64	LEU	0	-0.004	-0.003	31.891	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	65	SER	0	0.043	0.030	32.227	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	66	ILE	0	-0.036	-0.013	33.029	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	67	ILE	0	-0.048	-0.036	29.638	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	68	GLY	0	0.051	0.023	28.513	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	69	GLU	-1	-0.801	-0.852	28.031	-0.114	-0.114	0.000	0.000	0.000	0.000
67	A	70	VAL	0	-0.004	0.002	28.944	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	71	LEU	0	-0.032	-0.009	24.369	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	72	SER	0	-0.032	-0.021	24.239	-0.017	-0.017	0.000	0.000	0.000	0.000
70	A	73	ARG	1	0.822	0.860	24.625	0.096	0.096	0.000	0.000	0.000	0.000
71	A	74	ARG	1	0.840	0.932	22.938	0.113	0.113	0.000	0.000	0.000	0.000
72	A	75	HIS	0	-0.040	-0.021	20.589	-0.012	-0.012	0.000	0.000	0.000	0.000
73	A	76	MET	0	-0.011	0.013	14.671	0.017	0.017	0.000	0.000	0.000	0.000
74	A	77	LYS	1	0.830	0.896	19.894	0.100	0.100	0.000	0.000	0.000	0.000
75	A	78	VAL	0	-0.006	0.015	19.651	0.009	0.009	0.000	0.000	0.000	0.000
76	A	79	ALA	0	0.014	0.010	21.994	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	80	PHE	0	0.024	-0.002	20.182	0.005	0.005	0.000	0.000	0.000	0.000
78	A	81	PHE	0	0.029	0.021	26.081	0.002	0.002	0.000	0.000	0.000	0.000
79	A	82	GLY	0	0.069	0.039	28.702	0.002	0.002	0.000	0.000	0.000	0.000
80	A	83	ARG	1	1.017	1.034	31.152	0.016	0.016	0.000	0.000	0.000	0.000
81	A	84	THR	0	0.061	0.034	31.883	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	85	SER	0	-0.054	-0.028	32.139	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	86	SER	0	-0.005	-0.008	29.301	0.001	0.001	0.000	0.000	0.000	0.000
84	A	87	GLY	0	0.012	0.002	27.834	0.000	0.000	0.000	0.000	0.000	0.000
85	A	88	LYS	1	0.877	0.935	25.617	0.057	0.057	0.000	0.000	0.000	0.000
86	A	89	SER	0	0.017	-0.013	25.047	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	90	SER	0	-0.081	-0.047	24.970	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	91	VAL	0	0.042	0.026	20.436	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	92	ILE	0	0.034	0.026	20.341	-0.018	-0.018	0.000	0.000	0.000	0.000
90	A	93	ASN	0	0.001	-0.006	20.572	-0.026	-0.026	0.000	0.000	0.000	0.000
91	A	94	ALA	0	-0.022	-0.010	18.970	-0.015	-0.015	0.000	0.000	0.000	0.000
92	A	95	MET	0	0.004	0.020	15.996	-0.020	-0.020	0.000	0.000	0.000	0.000
93	A	96	LEU	0	-0.013	-0.001	16.070	-0.044	-0.044	0.000	0.000	0.000	0.000
94	A	97	TRP	0	-0.031	-0.020	12.228	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	98	ASP	-1	-0.797	-0.890	18.292	-0.126	-0.126	0.000	0.000	0.000	0.000
96	A	99	LYS	1	0.839	0.921	22.066	0.078	0.078	0.000	0.000	0.000	0.000
97	A	100	VAL	0	0.015	0.014	23.336	0.005	0.005	0.000	0.000	0.000	0.000
98	A	101	LEU	0	0.028	0.009	26.062	0.009	0.009	0.000	0.000	0.000	0.000
99	A	102	PRO	0	-0.020	-0.006	28.102	0.003	0.003	0.000	0.000	0.000	0.000
100	A	103	SER	0	0.041	0.012	30.886	0.001	0.001	0.000	0.000	0.000	0.000
101	A	104	GLY	0	-0.024	-0.021	32.532	0.001	0.001	0.000	0.000	0.000	0.000
102	A	105	ILE	0	-0.018	0.009	35.417	0.003	0.003	0.000	0.000	0.000	0.000
103	A	106	GLY	0	0.045	0.015	37.293	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	107	HIS	0	-0.010	0.004	39.095	0.001	0.001	0.000	0.000	0.000	0.000
105	A	108	ILE	0	0.104	0.036	34.105	0.000	0.000	0.000	0.000	0.000	0.000
106	A	109	THR	0	-0.089	-0.039	34.526	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	110	ASN	0	0.011	0.009	36.099	0.003	0.003	0.000	0.000	0.000	0.000
108	A	111	CYS	0	-0.080	-0.031	35.929	0.002	0.002	0.000	0.000	0.000	0.000
109	A	112	PHE	0	0.019	0.013	31.502	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	113	LEU	0	-0.007	-0.012	29.915	0.000	0.000	0.000	0.000	0.000	0.000
111	A	114	SER	0	0.007	0.013	27.723	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	115	VAL	0	-0.013	-0.010	23.751	0.004	0.004	0.000	0.000	0.000	0.000
113	A	116	GLU	-1	-0.789	-0.887	23.499	-0.145	-0.145	0.000	0.000	0.000	0.000
114	A	117	GLY	0	0.027	0.010	22.377	0.005	0.005	0.000	0.000	0.000	0.000
115	A	118	THR	0	-0.016	-0.020	23.326	0.010	0.010	0.000	0.000	0.000	0.000
116	A	119	ASP	-1	-0.819	-0.901	22.936	-0.217	-0.217	0.000	0.000	0.000	0.000
117	A	120	GLY	0	-0.011	0.013	24.875	0.001	0.001	0.000	0.000	0.000	0.000
118	A	121	ASP	-1	-0.786	-0.904	25.889	-0.161	-0.161	0.000	0.000	0.000	0.000
119	A	122	LYS	1	0.826	0.907	27.497	0.104	0.104	0.000	0.000	0.000	0.000
120	A	123	ALA	0	0.056	0.035	28.415	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	124	TYR	0	-0.085	-0.054	29.749	0.008	0.008	0.000	0.000	0.000	0.000
122	A	125	LEU	0	-0.002	0.012	31.493	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	126	MET	0	-0.042	0.000	33.972	0.000	0.000	0.000	0.000	0.000	0.000
124	A	127	THR	0	0.031	0.015	35.321	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	128	GLU	-1	-0.837	-0.926	37.656	-0.063	-0.063	0.000	0.000	0.000	0.000
126	A	129	GLY	0	0.002	0.004	39.199	0.003	0.003	0.000	0.000	0.000	0.000
127	A	130	SER	0	-0.015	0.002	40.888	0.002	0.002	0.000	0.000	0.000	0.000
128	A	131	ASP	-1	-0.820	-0.926	38.639	-0.078	-0.078	0.000	0.000	0.000	0.000
129	A	132	GLU	-1	-0.968	-0.965	39.392	-0.064	-0.064	0.000	0.000	0.000	0.000
130	A	133	LYS	1	0.810	0.896	34.889	0.080	0.080	0.000	0.000	0.000	0.000
131	A	134	LYS	1	0.992	1.006	36.974	0.070	0.070	0.000	0.000	0.000	0.000
132	A	135	SER	0	0.008	-0.005	33.982	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	136	VAL	0	-0.072	-0.036	32.005	0.007	0.007	0.000	0.000	0.000	0.000
134	A	137	LYS	1	0.974	0.981	32.117	0.070	0.070	0.000	0.000	0.000	0.000
135	A	138	THR	0	0.030	0.013	30.326	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	139	VAL	0	0.110	0.063	28.590	0.004	0.004	0.000	0.000	0.000	0.000
137	A	140	ASN	0	-0.048	-0.019	30.658	0.007	0.007	0.000	0.000	0.000	0.000
138	A	141	GLN	0	0.044	0.016	33.990	0.001	0.001	0.000	0.000	0.000	0.000
139	A	142	LEU	0	0.019	0.022	30.092	0.004	0.004	0.000	0.000	0.000	0.000
140	A	143	ALA	0	0.012	-0.008	33.717	0.003	0.003	0.000	0.000	0.000	0.000
141	A	144	HIS	0	0.014	0.008	35.073	0.003	0.003	0.000	0.000	0.000	0.000
142	A	145	ALA	0	-0.035	-0.028	36.941	0.003	0.003	0.000	0.000	0.000	0.000
143	A	146	LEU	0	0.047	0.025	33.509	0.002	0.002	0.000	0.000	0.000	0.000
144	A	147	HIS	0	-0.023	-0.015	37.946	0.003	0.003	0.000	0.000	0.000	0.000
145	A	148	MET	0	-0.015	-0.014	40.201	0.004	0.004	0.000	0.000	0.000	0.000
146	A	149	ASP	-1	-0.830	-0.899	40.718	-0.052	-0.052	0.000	0.000	0.000	0.000
147	A	150	LYS	1	0.837	0.904	42.299	0.042	0.042	0.000	0.000	0.000	0.000
148	A	151	ASP	-1	-0.854	-0.927	44.637	-0.039	-0.039	0.000	0.000	0.000	0.000
149	A	152	LEU	0	-0.051	-0.019	38.078	0.000	0.000	0.000	0.000	0.000	0.000
150	A	153	LYS	1	0.871	0.933	41.768	0.041	0.041	0.000	0.000	0.000	0.000
151	A	154	ALA	0	0.053	0.012	40.921	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	155	GLY	0	-0.022	-0.007	38.560	0.001	0.001	0.000	0.000	0.000	0.000
153	A	156	CYS	0	-0.047	0.005	38.264	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	157	LEU	0	-0.003	0.007	31.558	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	158	VAL	0	-0.014	-0.013	32.669	0.001	0.001	0.000	0.000	0.000	0.000
156	A	159	ARG	1	0.875	0.917	29.696	0.103	0.103	0.000	0.000	0.000	0.000
157	A	160	VAL	0	-0.019	-0.014	27.948	0.004	0.004	0.000	0.000	0.000	0.000
158	A	161	PHE	0	0.035	0.017	27.355	-0.009	-0.009	0.000	0.000	0.000	0.000
159	A	162	TRP	0	0.037	-0.013	22.875	0.020	0.020	0.000	0.000	0.000	0.000
160	A	163	PRO	0	-0.027	-0.014	23.999	-0.013	-0.013	0.000	0.000	0.000	0.000
161	A	164	LYS	1	0.953	0.966	19.580	0.218	0.218	0.000	0.000	0.000	0.000
162	A	165	ALA	0	-0.018	-0.009	18.795	-0.029	-0.029	0.000	0.000	0.000	0.000
163	A	166	LYS	1	0.784	0.884	18.994	0.140	0.140	0.000	0.000	0.000	0.000
164	A	167	CYS	0	-0.020	0.014	18.518	0.020	0.020	0.000	0.000	0.000	0.000
165	A	168	ALA	0	0.016	0.025	13.935	-0.033	-0.033	0.000	0.000	0.000	0.000
166	A	169	LEU	0	0.082	0.036	12.896	0.050	0.050	0.000	0.000	0.000	0.000
167	A	170	LEU	0	0.000	-0.004	15.501	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	171	ARG	1	0.809	0.894	13.832	0.416	0.416	0.000	0.000	0.000	0.000
169	A	172	ASP	-1	-0.836	-0.894	12.551	-0.710	-0.710	0.000	0.000	0.000	0.000
170	A	173	ASP	-1	-0.841	-0.906	15.497	-0.257	-0.257	0.000	0.000	0.000	0.000
171	A	174	LEU	0	-0.019	0.004	16.064	0.021	0.021	0.000	0.000	0.000	0.000
172	A	175	VAL	0	-0.014	-0.011	18.725	0.005	0.005	0.000	0.000	0.000	0.000
173	A	176	LEU	0	-0.019	-0.009	19.014	0.004	0.004	0.000	0.000	0.000	0.000
174	A	177	VAL	0	0.002	-0.007	23.041	0.007	0.007	0.000	0.000	0.000	0.000
175	A	178	ASP	-1	-0.776	-0.870	26.551	-0.075	-0.075	0.000	0.000	0.000	0.000
176	A	179	SER	0	-0.032	-0.027	28.258	0.004	0.004	0.000	0.000	0.000	0.000
177	A	180	PRO	0	0.010	0.005	31.370	0.001	0.001	0.000	0.000	0.000	0.000
178	A	181	GLY	0	-0.050	-0.019	33.901	0.001	0.001	0.000	0.000	0.000	0.000
179	A	182	THR	0	-0.008	-0.014	33.941	0.001	0.001	0.000	0.000	0.000	0.000
180	A	183	ASP	-1	-0.826	-0.914	36.202	-0.027	-0.027	0.000	0.000	0.000	0.000
181	A	184	VAL	0	-0.074	-0.050	39.549	0.000	0.000	0.000	0.000	0.000	0.000
182	A	185	THR	0	-0.064	-0.046	42.646	0.001	0.001	0.000	0.000	0.000	0.000
183	A	186	THR	0	-0.056	-0.007	38.270	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	187	GLU	-1	-0.851	-0.923	41.250	-0.022	-0.022	0.000	0.000	0.000	0.000
185	A	188	LEU	0	-0.064	-0.040	36.113	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	189	ASP	-1	-0.845	-0.910	37.894	-0.028	-0.028	0.000	0.000	0.000	0.000
187	A	190	SER	0	-0.031	-0.027	38.859	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	191	TRP	0	0.004	-0.003	33.734	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	192	ILE	0	0.063	0.017	32.615	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	193	ASP	-1	-0.784	-0.872	33.197	-0.048	-0.048	0.000	0.000	0.000	0.000
191	A	194	LYS	1	0.834	0.941	35.027	0.048	0.048	0.000	0.000	0.000	0.000
192	A	195	PHE	0	-0.029	-0.021	30.524	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	196	CYS	0	-0.046	-0.013	29.043	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	197	LEU	0	0.019	0.024	28.699	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	198	ASP	-1	-0.812	-0.888	27.626	-0.095	-0.095	0.000	0.000	0.000	0.000
196	A	199	ALA	0	-0.080	-0.031	24.876	-0.013	-0.013	0.000	0.000	0.000	0.000
197	A	200	ASP	-1	-0.773	-0.868	20.461	-0.144	-0.144	0.000	0.000	0.000	0.000
198	A	201	VAL	0	-0.041	-0.024	18.312	0.008	0.008	0.000	0.000	0.000	0.000
199	A	202	PHE	0	0.019	0.017	21.766	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	203	VAL	0	-0.001	-0.010	21.005	0.007	0.007	0.000	0.000	0.000	0.000
201	A	204	LEU	0	0.007	0.012	24.074	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	205	VAL	0	-0.034	-0.024	24.312	0.002	0.002	0.000	0.000	0.000	0.000
203	A	206	ALA	0	0.027	0.013	26.714	0.001	0.001	0.000	0.000	0.000	0.000
204	A	207	ASN	0	-0.061	-0.058	28.123	0.001	0.001	0.000	0.000	0.000	0.000
205	A	208	SER	0	-0.020	-0.034	27.770	0.001	0.001	0.000	0.000	0.000	0.000
206	A	209	GLU	-1	-0.840	-0.883	29.754	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	210	SER	0	-0.048	-0.016	32.826	0.000	0.000	0.000	0.000	0.000	0.000
208	A	211	THR	0	-0.011	-0.008	33.163	0.001	0.001	0.000	0.000	0.000	0.000
209	A	212	LEU	0	-0.028	-0.019	30.343	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	213	MET	0	-0.056	-0.010	34.404	0.001	0.001	0.000	0.000	0.000	0.000
211	A	214	ASN	0	0.054	0.010	36.492	0.001	0.001	0.000	0.000	0.000	0.000
212	A	215	THR	0	0.039	0.022	38.529	0.000	0.000	0.000	0.000	0.000	0.000
213	A	216	GLU	-1	-0.825	-0.928	32.922	-0.026	-0.026	0.000	0.000	0.000	0.000
214	A	217	LYS	1	0.852	0.902	33.811	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	218	HIS	0	0.014	0.012	34.957	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	219	PHE	0	0.029	0.009	30.500	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	220	PHE	0	0.016	-0.010	27.099	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	221	HIS	0	0.002	0.002	32.300	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	222	LYS	1	0.907	0.956	34.923	0.026	0.026	0.000	0.000	0.000	0.000
220	A	223	VAL	0	-0.053	-0.028	29.005	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	224	ASN	0	-0.033	-0.033	30.801	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	225	GLU	-1	-0.963	-0.962	31.964	-0.018	-0.018	0.000	0.000	0.000	0.000
223	A	226	ARG	1	0.759	0.841	34.064	0.037	0.037	0.000	0.000	0.000	0.000
224	A	227	LEU	0	-0.034	-0.009	28.476	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	228	SER	0	0.009	0.002	29.440	0.006	0.006	0.000	0.000	0.000	0.000
226	A	229	LYS	1	0.926	0.965	25.328	0.008	0.008	0.000	0.000	0.000	0.000
227	A	230	PRO	0	0.035	0.031	25.154	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	231	ASN	0	-0.014	-0.014	20.581	0.017	0.017	0.000	0.000	0.000	0.000
229	A	232	ILE	0	0.020	0.002	22.677	-0.010	-0.010	0.000	0.000	0.000	0.000
230	A	233	PHE	0	-0.002	-0.011	16.517	0.007	0.007	0.000	0.000	0.000	0.000
231	A	234	ILE	0	-0.007	-0.007	22.336	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	235	LEU	0	-0.030	0.000	19.314	0.007	0.007	0.000	0.000	0.000	0.000
233	A	236	ASN	0	0.014	-0.004	23.251	-0.008	-0.008	0.000	0.000	0.000	0.000
234	A	237	ASN	0	0.004	-0.021	24.517	0.002	0.002	0.000	0.000	0.000	0.000
235	A	238	ARG	1	0.905	0.937	25.513	-0.007	-0.007	0.000	0.000	0.000	0.000
236	A	239	TRP	0	-0.027	-0.023	26.822	-0.009	-0.009	0.000	0.000	0.000	0.000
237	A	240	ASP	-1	-0.860	-0.943	28.610	-0.024	-0.024	0.000	0.000	0.000	0.000
238	A	241	ALA	0	-0.015	0.000	25.939	0.004	0.004	0.000	0.000	0.000	0.000
239	A	242	SER	0	-0.095	-0.057	27.991	0.005	0.005	0.000	0.000	0.000	0.000
240	A	243	ALA	0	-0.017	0.003	30.355	0.003	0.003	0.000	0.000	0.000	0.000
241	A	244	SER	0	0.024	0.007	32.503	0.003	0.003	0.000	0.000	0.000	0.000
242	A	245	GLU	-1	-0.884	-0.915	30.811	0.013	0.013	0.000	0.000	0.000	0.000
243	A	246	PRO	0	-0.014	-0.026	35.003	0.002	0.002	0.000	0.000	0.000	0.000
244	A	247	GLU	-1	-0.871	-0.925	35.540	0.031	0.031	0.000	0.000	0.000	0.000
245	A	248	TYR	0	0.023	-0.003	35.308	0.002	0.002	0.000	0.000	0.000	0.000
246	A	249	MET	0	-0.016	-0.017	33.132	0.000	0.000	0.000	0.000	0.000	0.000
247	A	250	GLU	-1	-0.897	-0.939	30.694	0.047	0.047	0.000	0.000	0.000	0.000
248	A	251	ASP	-1	-0.758	-0.875	31.409	0.040	0.040	0.000	0.000	0.000	0.000
249	A	252	VAL	0	-0.082	-0.014	33.515	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	253	ARG	1	0.909	0.959	22.293	-0.049	-0.049	0.000	0.000	0.000	0.000
251	A	254	ARG	1	0.803	0.880	29.695	-0.040	-0.040	0.000	0.000	0.000	0.000
252	A	255	GLN	0	-0.029	-0.038	30.710	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	256	HIS	0	-0.010	-0.008	28.570	0.000	0.000	0.000	0.000	0.000	0.000
254	A	257	MET	0	0.032	0.025	23.626	-0.007	-0.007	0.000	0.000	0.000	0.000
255	A	258	GLU	-1	-0.841	-0.906	28.581	0.040	0.040	0.000	0.000	0.000	0.000
256	A	259	ARG	1	0.864	0.927	31.200	-0.013	-0.013	0.000	0.000	0.000	0.000
257	A	260	CYS	0	-0.052	-0.016	27.375	-0.006	-0.006	0.000	0.000	0.000	0.000
258	A	261	LEU	0	0.025	0.007	25.479	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	262	HIS	0	-0.031	-0.013	28.773	0.000	0.000	0.000	0.000	0.000	0.000
260	A	263	PHE	0	-0.001	0.004	30.211	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	264	LEU	0	0.036	0.012	24.758	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	265	VAL	0	-0.029	-0.009	27.467	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	266	GLU	-1	-0.915	-0.975	29.866	0.024	0.024	0.000	0.000	0.000	0.000
264	A	267	GLU	-1	-0.865	-0.908	33.427	0.001	0.001	0.000	0.000	0.000	0.000
265	A	268	LEU	0	-0.032	-0.024	29.564	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	269	LYS	1	0.814	0.927	30.877	-0.017	-0.017	0.000	0.000	0.000	0.000
267	A	270	VAL	0	-0.005	0.006	26.711	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	271	VAL	0	-0.042	-0.016	22.657	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	272	ASN	0	-0.004	-0.011	23.886	0.007	0.007	0.000	0.000	0.000	0.000
270	A	273	ALA	0	0.056	0.016	25.031	0.002	0.002	0.000	0.000	0.000	0.000
271	A	274	LEU	0	-0.013	-0.009	21.065	0.004	0.004	0.000	0.000	0.000	0.000
272	A	275	GLU	-1	-0.832	-0.915	20.285	0.049	0.049	0.000	0.000	0.000	0.000
273	A	276	ALA	0	0.024	0.005	20.691	-0.005	-0.005	0.000	0.000	0.000	0.000
274	A	277	GLN	0	-0.027	-0.009	20.587	-0.008	-0.008	0.000	0.000	0.000	0.000
275	A	278	ASN	0	-0.054	-0.017	16.288	0.021	0.021	0.000	0.000	0.000	0.000
276	A	279	ARG	1	0.909	0.956	16.287	-0.017	-0.017	0.000	0.000	0.000	0.000
277	A	280	ILE	0	-0.008	0.002	20.568	-0.016	-0.016	0.000	0.000	0.000	0.000
278	A	281	PHE	0	0.023	0.016	16.042	0.006	0.006	0.000	0.000	0.000	0.000
279	A	282	PHE	0	-0.062	-0.040	20.713	-0.014	-0.014	0.000	0.000	0.000	0.000
280	A	283	VAL	0	0.008	0.010	18.806	0.004	0.004	0.000	0.000	0.000	0.000
281	A	284	SER	0	0.038	0.007	21.255	0.001	0.001	0.000	0.000	0.000	0.000
282	A	285	ALA	0	0.030	0.013	21.319	-0.005	-0.005	0.000	0.000	0.000	0.000
283	A	286	LYS	1	0.899	0.955	22.193	0.033	0.033	0.000	0.000	0.000	0.000
284	A	287	GLU	-1	-0.743	-0.826	22.330	-0.011	-0.011	0.000	0.000	0.000	0.000
285	A	288	VAL	0	0.045	0.025	17.098	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	289	LEU	0	-0.026	-0.016	19.502	-0.014	-0.014	0.000	0.000	0.000	0.000
287	A	290	SER	0	-0.069	-0.032	21.363	-0.010	-0.010	0.000	0.000	0.000	0.000
288	A	291	ALA	0	0.054	0.030	19.516	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	292	ARG	1	0.736	0.818	13.496	0.198	0.198	0.000	0.000	0.000	0.000
290	A	293	LYS	1	0.850	0.909	18.691	0.109	0.109	0.000	0.000	0.000	0.000
291	A	294	GLN	0	0.029	0.007	21.817	0.001	0.001	0.000	0.000	0.000	0.000
292	A	295	LYS	1	0.854	0.924	15.664	0.084	0.084	0.000	0.000	0.000	0.000
293	A	296	ALA	0	0.005	0.008	18.045	-0.005	-0.005	0.000	0.000	0.000	0.000
294	A	297	GLN	0	-0.081	-0.042	18.965	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	298	GLY	0	0.004	0.009	20.099	0.008	0.008	0.000	0.000	0.000	0.000
296	A	299	MET	0	-0.046	-0.011	21.116	0.011	0.011	0.000	0.000	0.000	0.000
297	A	300	PRO	0	-0.013	-0.001	20.613	-0.006	-0.006	0.000	0.000	0.000	0.000
298	A	301	GLU	-1	-0.767	-0.892	18.015	-0.012	-0.012	0.000	0.000	0.000	0.000
299	A	302	SER	0	-0.016	-0.016	21.391	0.004	0.004	0.000	0.000	0.000	0.000
300	A	303	GLY	0	-0.022	0.001	23.577	0.004	0.004	0.000	0.000	0.000	0.000
301	A	304	VAL	0	-0.069	-0.015	23.514	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	305	ALA	0	-0.001	0.002	26.170	0.007	0.007	0.000	0.000	0.000	0.000
303	A	306	LEU	0	-0.030	-0.016	21.554	-0.006	-0.006	0.000	0.000	0.000	0.000
304	A	307	ALA	0	0.029	0.014	25.699	0.005	0.005	0.000	0.000	0.000	0.000
305	A	308	GLU	-1	-0.866	-0.935	25.281	0.042	0.042	0.000	0.000	0.000	0.000
306	A	309	GLY	0	0.045	0.018	23.606	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	310	PHE	0	-0.013	-0.001	18.460	0.001	0.001	0.000	0.000	0.000	0.000
308	A	311	HIS	0	-0.005	-0.012	17.417	0.003	0.003	0.000	0.000	0.000	0.000
309	A	312	ALA	0	0.021	0.015	17.053	0.010	0.010	0.000	0.000	0.000	0.000
310	A	313	ARG	1	0.809	0.862	18.025	-0.012	-0.012	0.000	0.000	0.000	0.000
311	A	314	LEU	0	-0.048	-0.022	14.416	-0.017	-0.017	0.000	0.000	0.000	0.000
312	A	315	GLN	0	0.023	0.011	12.637	-0.049	-0.049	0.000	0.000	0.000	0.000
313	A	316	GLU	-1	-0.773	-0.874	13.609	0.067	0.067	0.000	0.000	0.000	0.000
314	A	317	PHE	0	-0.046	-0.027	15.022	-0.010	-0.010	0.000	0.000	0.000	0.000
315	A	318	GLN	0	-0.007	-0.009	10.179	0.021	0.021	0.000	0.000	0.000	0.000
316	A	319	ASN	0	-0.009	-0.003	10.890	0.012	0.012	0.000	0.000	0.000	0.000
317	A	320	PHE	0	0.002	0.004	12.310	-0.021	-0.021	0.000	0.000	0.000	0.000
318	A	321	GLU	-1	-0.737	-0.844	11.680	-0.266	-0.266	0.000	0.000	0.000	0.000
319	A	322	GLN	0	-0.024	-0.013	5.618	-0.222	-0.222	0.000	0.000	0.000	0.000
320	A	323	ILE	0	0.019	-0.002	9.925	-0.039	-0.039	0.000	0.000	0.000	0.000
321	A	324	PHE	0	-0.017	-0.018	12.569	-0.017	-0.017	0.000	0.000	0.000	0.000
322	A	325	GLU	-1	-0.813	-0.904	9.837	-0.780	-0.780	0.000	0.000	0.000	0.000
323	A	326	GLU	-1	-0.872	-0.923	8.241	0.023	0.023	0.000	0.000	0.000	0.000
324	A	327	CYS	0	-0.060	-0.018	11.227	0.032	0.032	0.000	0.000	0.000	0.000
325	A	328	ILE	0	-0.004	-0.002	14.442	0.008	0.008	0.000	0.000	0.000	0.000
326	A	329	SER	0	-0.038	-0.029	11.709	0.015	0.015	0.000	0.000	0.000	0.000
327	A	330	GLN	0	-0.008	-0.010	11.206	0.053	0.053	0.000	0.000	0.000	0.000
328	A	331	SER	0	0.020	0.020	15.128	0.027	0.027	0.000	0.000	0.000	0.000
329	A	332	ALA	0	-0.004	0.008	17.835	0.014	0.014	0.000	0.000	0.000	0.000
330	A	333	VAL	0	-0.012	0.005	15.585	0.008	0.008	0.000	0.000	0.000	0.000
331	A	334	LYS	1	0.856	0.909	18.671	0.069	0.069	0.000	0.000	0.000	0.000
332	A	335	THR	0	-0.033	-0.023	21.302	0.013	0.013	0.000	0.000	0.000	0.000
333	A	336	LYS	1	0.745	0.849	21.877	0.152	0.152	0.000	0.000	0.000	0.000
334	A	337	PHE	0	0.037	0.008	18.768	0.005	0.005	0.000	0.000	0.000	0.000
335	A	338	GLU	-1	-0.808	-0.862	23.699	-0.053	-0.053	0.000	0.000	0.000	0.000
336	A	339	GLN	0	0.029	-0.002	25.436	0.007	0.007	0.000	0.000	0.000	0.000
337	A	340	HIS	0	0.039	0.035	26.297	0.001	0.001	0.000	0.000	0.000	0.000
338	A	341	THR	0	0.041	0.016	24.826	0.001	0.001	0.000	0.000	0.000	0.000
339	A	342	ILE	0	-0.011	-0.010	27.207	0.006	0.006	0.000	0.000	0.000	0.000
340	A	343	ARG	1	0.891	0.937	30.345	0.054	0.054	0.000	0.000	0.000	0.000
341	A	344	ALA	0	0.057	0.024	29.120	0.004	0.004	0.000	0.000	0.000	0.000
342	A	345	LYS	1	0.878	0.932	26.814	0.055	0.055	0.000	0.000	0.000	0.000
343	A	346	GLN	0	0.009	0.021	32.171	0.003	0.003	0.000	0.000	0.000	0.000
344	A	347	ILE	0	-0.019	0.003	33.890	0.003	0.003	0.000	0.000	0.000	0.000
345	A	348	LEU	0	0.019	0.016	30.870	0.002	0.002	0.000	0.000	0.000	0.000
346	A	349	ALA	0	-0.012	0.000	35.270	0.003	0.003	0.000	0.000	0.000	0.000
347	A	350	THR	0	-0.033	-0.019	37.673	0.003	0.003	0.000	0.000	0.000	0.000
348	A	351	VAL	0	0.026	0.007	37.815	0.002	0.002	0.000	0.000	0.000	0.000
349	A	352	LYS	1	0.782	0.869	36.298	0.034	0.034	0.000	0.000	0.000	0.000
350	A	353	ASN	0	-0.015	-0.014	39.998	0.002	0.002	0.000	0.000	0.000	0.000
351	A	354	ILE	0	0.007	0.022	42.903	0.001	0.001	0.000	0.000	0.000	0.000
352	A	355	MET	0	-0.033	-0.002	40.982	0.002	0.002	0.000	0.000	0.000	0.000
353	A	356	ASP	-1	-0.796	-0.891	43.253	-0.023	-0.023	0.000	0.000	0.000	0.000
354	A	357	SER	0	-0.011	0.013	45.535	0.002	0.002	0.000	0.000	0.000	0.000
355	A	358	VAL	0	0.026	0.008	47.123	0.001	0.001	0.000	0.000	0.000	0.000
356	A	359	ASN	0	-0.056	-0.029	46.540	0.002	0.002	0.000	0.000	0.000	0.000
357	A	360	LEU	0	0.041	0.019	48.662	0.001	0.001	0.000	0.000	0.000	0.000
358	A	361	ALA	0	0.049	0.033	51.148	0.001	0.001	0.000	0.000	0.000	0.000
359	A	362	ALA	0	-0.029	-0.027	51.479	0.001	0.001	0.000	0.000	0.000	0.000
360	A	363	GLU	-1	-0.933	-0.962	51.360	-0.015	-0.015	0.000	0.000	0.000	0.000
361	A	364	ASP	-1	-0.886	-0.941	54.060	-0.014	-0.014	0.000	0.000	0.000	0.000
362	A	365	LYS	1	0.790	0.889	56.774	0.019	0.019	0.000	0.000	0.000	0.000
363	A	366	SER	0	-0.030	-0.004	56.223	0.001	0.001	0.000	0.000	0.000	0.000
364	A	367	ALA	0	0.049	0.024	58.309	0.001	0.001	0.000	0.000	0.000	0.000
365	A	368	ALA	0	0.005	0.000	60.100	0.001	0.001	0.000	0.000	0.000	0.000
366	A	369	SER	0	-0.065	-0.039	61.459	0.001	0.001	0.000	0.000	0.000	0.000
367	A	370	ALA	0	-0.017	-0.028	61.818	0.000	0.000	0.000	0.000	0.000	0.000
368	A	371	ALA	0	-0.007	-0.001	63.725	0.001	0.001	0.000	0.000	0.000	0.000
369	A	372	SER	0	-0.050	-0.017	66.163	0.000	0.000	0.000	0.000	0.000	0.000
370	A	373	ALA	0	-0.036	-0.023	66.431	0.000	0.000	0.000	0.000	0.000	0.000
371	A	374	ALA	0	0.001	0.006	67.901	0.000	0.000	0.000	0.000	0.000	0.000
372	A	375	SER	0	-0.021	0.013	69.625	0.000	0.000	0.000	0.000	0.000	0.000
373	A	376	ALA	0	-0.036	-0.045	71.012	0.000	0.000	0.000	0.000	0.000	0.000
374	A	377	ALA	0	-0.027	-0.019	72.898	0.000	0.000	0.000	0.000	0.000	0.000
375	A	378	SER	0	-0.026	-0.012	76.033	0.000	0.000	0.000	0.000	0.000	0.000
376	A	379	ALA	0	-0.035	0.003	74.604	0.000	0.000	0.000	0.000	0.000	0.000
377	A	695	ALA	0	0.006	-0.002	73.930	0.000	0.000	0.000	0.000	0.000	0.000
378	A	696	ALA	0	0.024	0.016	69.443	0.000	0.000	0.000	0.000	0.000	0.000
379	A	697	ARG	1	0.873	0.935	65.119	0.013	0.013	0.000	0.000	0.000	0.000
380	A	698	LEU	0	0.065	0.033	61.409	0.000	0.000	0.000	0.000	0.000	0.000
381	A	699	PRO	0	0.037	0.015	61.768	0.000	0.000	0.000	0.000	0.000	0.000
382	A	700	LYS	1	0.943	0.966	62.564	0.013	0.013	0.000	0.000	0.000	0.000
383	A	701	GLU	-1	-0.789	-0.894	59.025	-0.018	-0.018	0.000	0.000	0.000	0.000
384	A	702	ILE	0	0.003	0.008	57.565	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	703	ASP	-1	-0.803	-0.907	55.708	-0.020	-0.020	0.000	0.000	0.000	0.000
386	A	704	GLN	0	-0.037	-0.019	54.026	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	705	LEU	0	0.008	0.000	53.070	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	706	GLU	-1	-0.936	-0.949	51.071	-0.019	-0.019	0.000	0.000	0.000	0.000
389	A	707	LYS	1	0.860	0.925	49.305	0.021	0.021	0.000	0.000	0.000	0.000
390	A	708	ILE	0	0.011	0.013	48.169	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	709	GLN	0	-0.008	0.010	47.953	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	710	ASN	0	0.005	-0.004	44.934	0.000	0.000	0.000	0.000	0.000	0.000
393	A	711	ASN	0	0.012	-0.004	43.890	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	712	SER	0	0.016	-0.001	42.874	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	713	LYS	1	0.861	0.943	42.545	0.021	0.021	0.000	0.000	0.000	0.000
396	A	714	LEU	0	0.000	0.002	39.712	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	715	LEU	0	0.035	0.018	38.386	-0.002	-0.002	0.000	0.000	0.000	0.000
398	A	716	ARG	1	0.830	0.890	37.875	0.023	0.023	0.000	0.000	0.000	0.000
399	A	717	ASN	0	-0.032	-0.038	37.013	0.000	0.000	0.000	0.000	0.000	0.000
400	A	718	LYS	1	0.928	0.970	30.126	0.060	0.060	0.000	0.000	0.000	0.000
401	A	719	ALA	0	0.031	0.014	33.070	-0.004	-0.004	0.000	0.000	0.000	0.000
402	A	720	VAL	0	-0.010	0.001	33.027	-0.002	-0.002	0.000	0.000	0.000	0.000
403	A	721	GLN	0	-0.034	-0.014	27.170	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	722	LEU	0	0.031	0.015	28.556	-0.004	-0.004	0.000	0.000	0.000	0.000
405	A	723	GLU	-1	-0.806	-0.885	28.414	-0.040	-0.040	0.000	0.000	0.000	0.000
406	A	724	ASN	0	-0.057	-0.029	26.541	-0.004	-0.004	0.000	0.000	0.000	0.000
407	A	725	GLU	-1	-0.796	-0.886	23.669	-0.078	-0.078	0.000	0.000	0.000	0.000
408	A	726	LEU	0	0.010	-0.001	23.717	-0.008	-0.008	0.000	0.000	0.000	0.000
409	A	727	GLU	-1	-0.864	-0.904	24.504	-0.038	-0.038	0.000	0.000	0.000	0.000
410	A	728	ASN	0	-0.019	-0.017	21.058	0.009	0.009	0.000	0.000	0.000	0.000
411	A	729	PHE	0	0.008	0.010	18.666	-0.004	-0.004	0.000	0.000	0.000	0.000
412	A	730	THR	0	-0.006	-0.031	20.083	-0.005	-0.005	0.000	0.000	0.000	0.000
413	A	731	LYS	1	0.843	0.920	21.097	0.025	0.025	0.000	0.000	0.000	0.000
414	A	732	GLN	0	-0.054	-0.008	14.656	-0.013	-0.013	0.000	0.000	0.000	0.000
415	A	733	PHE	0	-0.006	-0.012	13.470	-0.009	-0.009	0.000	0.000	0.000	0.000
416	A	734	LEU	0	-0.090	-0.023	17.677	-0.006	-0.006	0.000	0.000	0.000	0.000
417	A	735	PRO	0	0.038	0.022	17.619	0.013	0.013	0.000	0.000	0.000	0.000
418	A	736	SER	0	-0.017	-0.009	20.890	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:PRO)